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PubChemSMILESCanonTitleBM

Dataset card Data Studio Files
xet
Community
title
stringlengths
4
320
canonical_smiles
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253
3-Hydroxy-5-oxohexanoic acid
CC(=O)CC(CC(=O)O)O
4-Nitrophenyl phosphate
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
Octanoic Acid
CCCCCCCC(=O)O
Pimelic acid
C(CCC(=O)O)CCC(=O)O
DL-Ornithine
C(CC(C(=O)O)N)CN
Indole-3-acetamide
C1=CC=C2C(=C1)C(=CN2)CC(=O)N
2-Nitropropane
CC(C)[N+](=O)[O-]
N-(2-formylphenyl)formamide
C1=CC=C(C(=C1)C=O)NC=O
4-Aminoisoxazolidin-3-one
C1C(C(=O)NO1)N
Hydrogen Sulfide
S
p-Aminophenol
C1=CC(=CC=C1N)O
1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone
CN1C(CCC1=O)C2=CN=CC=C2
Nicotine 1-N-oxide
C[N+]1(CCCC1C2=CN=CC=C2)[O-]
Norcotinine
C1CC(=O)NC1C2=CN=CC=C2
2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)-
CN1C(CC(C1=O)O)C2=CN=CC=C2
3,5-Cyclohexadiene-1,2-diol
C1=CC(C(C=C1)O)O
Dihydrolipoic acid
C(CCC(=O)O)CC(CCS)S
2-Amino-4-oxopentanoic acid
CC(=O)CC(C(=O)O)N
DL-Aspartic acid
C(C(C(=O)O)N)C(=O)O
2-(1-Carboxyethylamino)-5-(diaminomethylideneamino)pentanoic acid
CC(C(=O)O)NC(CCCN=C(N)N)C(=O)O
1,3-Diaminopropane
C(CN)CN
Nicotine imine
C[N+]1=CCCC1C2=CN=CC=C2
Pseudooxynicotine
CNCCCC(=O)C1=CN=CC=C1
4-Oxo-4-(3-pyridyl)-butanamide
C1=CC(=CN=C1)C(=O)CCC(=O)N
Oxoamide
CNC(=O)CCC(=O)C1=CN=CC=C1
4-Oxo-4-(pyridin-3-yl)butanoic acid
C1=CC(=CN=C1)C(=O)CCC(=O)O
4-Hydroxy-4-(3-pyridyl)-butanoic acid
C1=CC(=CN=C1)C(CCC(=O)O)O
10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
3-Hydroxybutyric acid
CC(CC(=O)O)O
Bupropion
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
Hydroxybupropion
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)CO
3-Chlorobenzoic acid
C1=CC(=CC(=C1)Cl)C(=O)O
m-Chlorohippuric acid
C1=CC(=CC(=C1)Cl)C(=O)NCC(=O)O
3,5-Dihydroxy-3-methylpentanoic acid
CC(CCO)(CC(=O)O)O
13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Hexitol
C(C(C(C(C(CO)O)O)O)O)O
Octanal
CCCCCCCC=O
2-amino-6-(2-hydroxypropanoyl)-4a,7,8,8a-tetrahydro-3H-pteridin-4-one
CC(C(=O)C1=NC2C(NC1)N=C(NC2=O)N)O
Oxaluric acid
C(=O)(C(=O)O)NC(=O)N
1-Methylnicotinamide
C[N+]1=CC=CC(=C1)C(=O)N
Guaiacol
COC1=CC=CC=C1O
Palmitoylcarnitine
CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Palmitoyl carnitine
CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
N2-Succinoylarginine
C(CC(C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N
Hippuric Acid
C1=CC=C(C=C1)C(=O)NCC(=O)O
1-O-phosphonohexopyranose
C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
2-Aminohexanedioic acid
C(CC(C(=O)O)N)CC(=O)O
2,4-Diaminobutyric acid
C(CN)C(C(=O)O)N
(+/-)-Taxifolin
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
4-(2-Aminophenyl)-2,4-dioxobutanoic acid
C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N
4-(Methylsulfanyl)-2-oxobutanoic acid
CSCCC(=O)C(=O)O
3-Hydroxy-3-methyl-5-phosphonooxypentanoic acid
CC(CCOP(=O)(O)O)(CC(=O)O)O
4-Aminoimidazole
C1=C(NC=N1)N
Choline sulfate
C[N+](C)(C)CCOS(=O)(=O)[O-]
Choline hydrogen sulfate
C[N+](C)(C)CCOS(=O)(=O)O
Methylmalonic acid
CC(C(=O)O)C(=O)O
Phosphonoacetaldehyde
C(C=O)P(=O)(O)O
Trithionate
[O-]S(=O)(=O)SS(=O)(=O)[O-]
Trithionic acid
OS(=O)(=O)SS(=O)(=O)O
N1-Acetylspermidine
CC(=O)NCCCNCCCCN
DL-Pyroglutamic acid
C1CC(=O)NC1C(=O)O
4-Guanidinobutyric acid
C(CC(=O)O)CN=C(N)N
2-Amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid
CN(C)C(=NCCCC(C(=O)O)N)N
N-carbamoylputrescine
C(CCNC(=O)N)CN
4-Imidazolone
C1C(=O)NC=N1
Trimetaphosphoric acid
OP1(=O)OP(=O)(OP(=O)(O1)O)O
Thiamine triphosphate
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
3-Hydroxybutane-1,2,3-tricarboxylic acid
CC(C(CC(=O)O)C(=O)O)(C(=O)O)O
2-Methylcitric acid
CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
2,5-Dioxopentanoic acid
C(CC(=O)C(=O)O)C=O
2-Hydroxy-3-oxobutanedioic acid
C(C(=O)C(=O)O)(C(=O)O)O
Malic Acid
C(C(C(=O)O)O)C(=O)O
Propionaldehyde
CCC=O
4-Acetyloxy-2-aminobutanoic acid
CC(=O)OCCC(C(=O)O)N
2-Phosphoglycolic Acid
C(C(=O)O)OP(=O)(O)O
Hydrogen selenide
[SeH2]
1-Aminocyclopropanecarboxylic acid
C1CC1(C(=O)O)N
Cyanic acid
C(#N)O
4-Nitrobenzaldehyde
C1=CC(=CC=C1C=O)[N+](=O)[O-]
Muconolactone
C1=CC(=O)OC1CC(=O)O
2-(Carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid
C1=CC(OC1=O)(CC(=O)O)C(=O)O
Arsenite ion
[O-][As]([O-])[O-]
Arsenous acid
O[As](O)O
Phosphonoacetic acid
C(C(=O)O)P(=O)(O)O
3,4-Dihydroxyphenylacetic acid
C1=CC(=C(C=C1CC(=O)O)O)O
4-Hydroxy-2-oxoheptanedioic acid
C(CC(=O)O)C(CC(=O)C(=O)O)O
1,1-Dimethylpyrrolidinium-2-carboxylate
C[N+]1(CCCC1C(=O)[O-])C
1,1-Dimethylpyrrolidin-1-ium-2-carboxylic acid
C[N+]1(CCCC1C(=O)O)C
2-Oxoarginine
C(CC(=O)C(=O)O)CN=C(N)N
4-Guanidinobutanal
C(CC=O)CN=C(N)N
5-(Methylthio)-2,3-dioxopentyl phosphate
CSCCC(=O)C(=O)COP(=O)(O)O
3-(Methylthio)propionic acid
CSCCC(=O)O
Aminocaproic acid
C(CCC(=O)O)CCN
Phenylmercury
C1=CC=C(C=C1)[Hg]
Dibenzofuran
C1=CC=C2C(=C1)C3=CC=CC=C3O2
3-(2-Hydroxyphenyl)catechol
C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O
Fosmidomycin
C(CN(C=O)O)CP(=O)(O)O
Cotinine methonium ion
CN1C(CCC1=O)C2=C[N+](=CC=C2)C
2-Hydroxychromene-2-carboxylic acid
C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O
Creatine
CN(CC(=O)O)C(=N)N